First Principle Studies on CdCu
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Dosyalar
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi University
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of GdCu, using density functional theory within generalized-gradient (GGA) apraximation. For the total-energy calculation we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab initio Simulation Package (VASP). Our results are compared to other theoretical and experimental works, and excellent agreement is obtained. We have used to examine structure parameter in different structures such as in NaCl(B1), CsCl(B2) and ZB(B3). We have performed the thermodynamics properties for GdCu by using quasi-harmonic Debye model. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities and Debye temperatures in a wide pressure (0 – 50 GPa) and temperature ranges (0- 1000 K).
Açıklama
Anahtar Kelimeler
First Principle, Studies on CdCu,
Kaynak
AJP Fizika
WoS Q Değeri
Scopus Q Değeri
Cilt
16
Sayı
2
